MMsINC Database Search


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MMsINC code: MMs03212465

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=NN(C)c1ccncc1

InChI:

InChI=1/C6H7N3O/c1-9(8-10)6-2-4-7-5-3-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.352 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.35655	SlogP: 1.1992	Reactive groups: 0

Topological Properties
Globularity: 0.022332	Sterimol/B1: 2.09777	Sterimol/B2: 2.51284	Sterimol/B3: 3.14162
Sterimol/B4: 4.42226	Sterimol/L: 9.30708

Surface and Volume Properties
Accessible surface: 302.282	Positive charged surface: 199.145	Negative charged surface: 103.138	Volume: 130
Hydrophobic surface: 286.233	Hydrophilic surface: 16.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.